2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-pteridin-6-yl)-1-benzofuran-3-carboxamide

C24H27FN6O5S — CID 129012261

About 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-pteridin-6-yl)-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-pteridin-6-yl)-1-benzofuran-3-carboxamide (PubChem CID 129012261) has the molecular formula C24H27FN6O5S and a molecular weight of 530.58 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-pteridin-6-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-pteridin-6-yl)-1-benzofuran-3-carboxamide
• PubChem CID: 129012261
• Molecular Formula: C24H27FN6O5S
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.17
• IUPAC Name: 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-pteridin-6-yl)-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(C3CNC4NCNC(=O)C4N3)cc12
• InChI: InChI=1S/C24H27FN6O5S/c1-26-23(32)19-15-8-14(16-10-27-22-20(30-16)24(33)29-11-28-22)17(31(2)37(3,34)35)9-18(15)36-21(19)12-4-6-13(25)7-5-12/h4-9,16,20,22,27-28,30H,10-11H2,1-3H3,(H,26,32)(H,29,33)
• InChIKey: DJLLZWXYVJYVLU-UHFFFAOYSA-N
• XLogP: 0.60
• TPSA: 144.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-pteridin-6-yl)-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-pteridin-6-yl)-1-benzofuran-3-carboxamide (CID 129012261) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-pteridin-6-yl)-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-pteridin-6-yl)-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-pteridin-6-yl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(C3CNC4NCNC(=O)C4N3)cc12.

What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-pteridin-6-yl)-1-benzofuran-3-carboxamide?

The InChIKey is DJLLZWXYVJYVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O5S/c1-26-23(32)19-15-8-14(16-10-27-22-20(30-16)24(33)29-11-28-22)17(31(2)37(3,34)35)9-18(15)36-21(19)12-4-6-13(25)7-5-12/h4-9,16,20,22,27-28,30H,10-11H2,1-3H3,(H,26,32)(H,29,33).

What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-pteridin-6-yl)-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-pteridin-6-yl)-1-benzofuran-3-carboxamide has a molecular weight of 530.58 g/mol, XLogP of 0.60, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-pteridin-6-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 129012261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).